REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ens_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLEE VQLVVEPEGG AVAPGGTVTL TcEVPAQPSP QIHWMKDGVP DATA SEQUENCE LPLPPSPVLI LPEIGPQDQG TYScVATHSS HGPQESRAVS ISIIEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N -0.423 115.280 115.700 0.005 0.000 2.597 2 S HA 0.041 4.513 4.470 0.003 0.000 0.274 2 S C 0.739 175.341 174.600 0.004 0.000 1.132 2 S CA -0.546 57.656 58.200 0.004 0.000 0.835 2 S CB 1.707 64.909 63.200 0.004 0.000 1.092 2 S HN 0.084 8.397 8.310 0.005 0.000 0.457 3 S N 1.858 117.560 115.700 0.003 0.000 2.372 3 S HA -0.141 4.330 4.470 0.003 0.000 0.227 3 S C 0.415 175.017 174.600 0.003 0.000 1.044 3 S CA 0.978 59.180 58.200 0.003 0.000 1.050 3 S CB 0.254 63.455 63.200 0.002 0.000 0.901 3 S HN 0.181 8.492 8.310 0.002 0.000 0.447 4 G N 1.839 110.641 108.800 0.003 0.000 3.583 4 G HA2 -0.132 3.831 3.960 0.005 0.000 0.233 4 G HA3 -0.132 3.831 3.960 0.004 0.000 0.233 4 G C -1.556 173.346 174.900 0.004 0.000 3.737 4 G CA -0.375 44.728 45.100 0.004 0.000 0.625 4 G HN -0.268 8.024 8.290 0.003 0.000 0.309 5 S N 0.395 116.097 115.700 0.004 0.000 2.585 5 S HA 0.142 4.614 4.470 0.003 0.000 0.277 5 S C -0.035 174.568 174.600 0.005 0.000 1.241 5 S CA -0.202 58.000 58.200 0.004 0.000 1.041 5 S CB 0.917 64.119 63.200 0.003 0.000 0.987 5 S HN -0.153 8.159 8.310 0.004 0.000 0.512 6 S N 3.587 119.290 115.700 0.005 0.000 2.519 6 S HA 0.233 4.707 4.470 0.007 0.000 0.309 6 S C -0.887 173.716 174.600 0.006 0.000 1.100 6 S CA -0.197 58.007 58.200 0.006 0.000 1.059 6 S CB 0.608 63.812 63.200 0.006 0.000 1.008 6 S HN 0.248 8.560 8.310 0.004 0.000 0.478 7 G N 3.873 112.678 108.800 0.008 0.000 2.766 7 G HA2 0.457 4.421 3.960 0.006 0.000 0.288 7 G HA3 0.457 4.421 3.960 0.007 0.000 0.288 7 G C -2.392 172.515 174.900 0.011 0.000 1.408 7 G CA 0.059 45.164 45.100 0.008 0.000 0.852 7 G HN 0.078 8.374 8.290 0.009 0.000 0.487 8 L N -1.610 119.620 121.223 0.012 0.000 2.256 8 L HA 0.430 4.780 4.340 0.017 0.000 0.261 8 L C -0.902 175.981 176.870 0.022 0.000 1.022 8 L CA -0.607 54.243 54.840 0.017 0.000 0.828 8 L CB 1.801 43.871 42.059 0.017 0.000 1.374 8 L HN -0.116 8.120 8.230 0.010 0.000 0.436 9 E N -0.855 119.362 120.200 0.029 0.000 2.321 9 E HA 0.262 4.637 4.350 0.042 0.000 0.281 9 E C -1.357 175.272 176.600 0.049 0.000 0.910 9 E CA -0.725 55.699 56.400 0.040 0.000 0.770 9 E CB 2.275 31.997 29.700 0.037 0.000 1.225 9 E HN -0.095 8.281 8.360 0.027 0.000 0.417 10 E N 1.413 121.658 120.200 0.075 0.000 2.047 10 E HA -0.060 4.326 4.350 0.059 0.000 0.191 10 E C 0.968 177.596 176.600 0.046 0.000 0.987 10 E CA 1.443 57.890 56.400 0.078 0.000 0.799 10 E CB 0.547 30.337 29.700 0.149 0.000 0.752 10 E HN 0.292 8.899 8.360 0.093 -0.192 0.449 11 V N -2.674 117.271 119.914 0.051 0.000 2.655 11 V HA -0.046 4.068 4.120 -0.011 0.000 0.300 11 V C -0.422 175.684 176.094 0.019 0.000 1.044 11 V CA 0.060 62.370 62.300 0.017 0.000 1.095 11 V CB 0.417 32.250 31.823 0.018 0.000 0.952 11 V HN -0.514 8.044 8.190 0.086 -0.316 0.485 12 Q N 6.415 126.220 119.800 0.010 0.000 2.700 12 Q HA 0.108 4.463 4.340 0.026 0.000 0.249 12 Q C -1.028 174.988 176.000 0.028 0.000 1.033 12 Q CA -1.923 53.892 55.803 0.019 0.000 0.804 12 Q CB 0.336 29.083 28.738 0.014 0.000 1.164 12 Q HN 0.131 8.399 8.270 -0.004 0.000 0.500 13 L N 4.881 126.129 121.223 0.042 0.000 2.559 13 L HA -0.133 4.251 4.340 0.073 0.000 0.274 13 L C -0.889 176.023 176.870 0.070 0.000 1.205 13 L CA 0.989 55.871 54.840 0.071 0.000 0.907 13 L CB 0.484 42.602 42.059 0.099 0.000 1.153 13 L HN 0.266 8.521 8.230 0.040 0.000 0.490 14 V N 9.446 129.407 119.914 0.078 0.000 2.350 14 V HA 0.261 4.407 4.120 0.045 0.000 0.285 14 V C -1.627 174.500 176.094 0.054 0.000 1.014 14 V CA -0.693 61.640 62.300 0.055 0.000 0.831 14 V CB 1.090 32.937 31.823 0.040 0.000 1.000 14 V HN 1.055 9.203 8.190 0.099 0.101 0.433 15 V N 3.499 123.433 119.914 0.035 0.000 2.850 15 V HA 0.745 5.040 4.120 -0.004 -0.177 0.315 15 V C -0.766 175.321 176.094 -0.011 0.000 1.064 15 V CA -3.172 59.131 62.300 0.005 0.000 0.979 15 V CB 3.072 34.896 31.823 0.002 0.000 1.039 15 V HN 0.323 8.533 8.190 0.034 0.000 0.452 16 E N 0.798 120.977 120.200 -0.035 0.000 2.241 16 E HA 0.473 4.884 4.350 -0.020 -0.073 0.263 16 E C -2.489 174.085 176.600 -0.044 0.000 0.882 16 E CA -3.409 52.971 56.400 -0.033 0.000 0.769 16 E CB 2.749 32.430 29.700 -0.033 0.000 1.185 16 E HN -0.260 8.066 8.360 -0.057 0.000 0.415 17 P HA 0.079 4.489 4.420 -0.016 0.000 0.272 17 P C 0.520 177.813 177.300 -0.011 0.000 1.240 17 P CA -0.444 62.645 63.100 -0.018 0.000 0.791 17 P CB 0.824 32.516 31.700 -0.014 0.000 0.978 18 E N 0.547 120.745 120.200 -0.003 0.000 2.070 18 E HA -0.422 4.080 4.350 0.007 -0.148 0.197 18 E C 1.882 178.487 176.600 0.008 0.000 1.004 18 E CA 2.391 58.793 56.400 0.005 0.000 0.805 18 E CB -1.100 28.604 29.700 0.007 0.000 0.744 18 E HN 0.296 8.654 8.360 -0.004 0.000 0.451 19 G N -2.352 106.452 108.800 0.005 0.000 2.545 19 G HA2 -0.252 3.715 3.960 0.011 0.000 0.222 19 G HA3 -0.252 3.711 3.960 0.006 0.000 0.222 19 G C 0.065 174.972 174.900 0.012 0.000 1.126 19 G CA 0.523 45.628 45.100 0.008 0.000 0.754 19 G HN -0.155 8.137 8.290 0.003 0.000 0.583 20 G N -1.377 107.427 108.800 0.005 0.000 2.207 20 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.216 20 G HA3 -0.287 3.685 3.960 0.021 0.000 0.216 20 G C -2.344 172.559 174.900 0.006 0.000 1.053 20 G CA -0.238 44.867 45.100 0.007 0.000 0.764 20 G HN -0.451 7.717 8.290 -0.001 0.121 0.495 21 A N -1.330 121.488 122.820 -0.003 0.000 2.572 21 A HA 0.975 5.416 4.320 0.002 -0.120 0.295 21 A C -1.841 175.737 177.584 -0.011 0.000 1.072 21 A CA -0.941 51.095 52.037 -0.002 0.000 0.691 21 A CB 3.784 22.787 19.000 0.005 0.000 1.291 21 A HN -0.779 7.367 8.150 -0.007 0.000 0.404 22 V N -4.752 115.156 119.914 -0.011 0.000 3.204 22 V HA 0.409 4.520 4.120 -0.015 0.000 0.298 22 V C -1.830 174.258 176.094 -0.011 0.000 1.328 22 V CA -2.211 60.079 62.300 -0.016 0.000 1.035 22 V CB 3.246 35.052 31.823 -0.028 0.000 1.095 22 V HN 0.446 8.632 8.190 -0.006 0.000 0.442 23 A N 0.534 123.347 122.820 -0.011 0.000 2.429 23 A HA 0.275 4.592 4.320 -0.005 0.000 0.242 23 A C -0.769 176.810 177.584 -0.009 0.000 1.088 23 A CA -1.281 50.751 52.037 -0.008 0.000 0.784 23 A CB -0.742 18.253 19.000 -0.009 0.000 1.038 23 A HN 0.316 8.458 8.150 -0.013 0.000 0.501 24 P HA -0.151 4.267 4.420 -0.003 0.000 0.259 24 P C -0.774 176.522 177.300 -0.007 0.000 1.635 24 P CA 0.516 63.613 63.100 -0.004 0.000 1.199 24 P CB -1.427 30.272 31.700 -0.002 0.000 1.850 25 G N 2.844 111.638 108.800 -0.011 0.000 2.207 25 G HA2 -0.145 3.860 3.960 -0.014 0.000 0.193 25 G HA3 -0.145 3.808 3.960 -0.011 0.000 0.193 25 G C -1.078 173.811 174.900 -0.019 0.000 1.050 25 G CA -0.307 44.785 45.100 -0.013 0.000 0.780 25 G HN 0.007 8.268 8.290 -0.013 0.021 0.504 26 G N -1.129 107.657 108.800 -0.023 0.000 2.736 26 G HA2 0.380 4.325 3.960 -0.026 0.000 0.229 26 G HA3 0.380 4.323 3.960 -0.029 0.000 0.229 26 G C -2.491 172.385 174.900 -0.040 0.000 1.380 26 G CA -1.115 43.968 45.100 -0.029 0.000 1.040 26 G HN -0.567 7.710 8.290 -0.022 0.000 0.568 27 T N 1.465 115.990 114.554 -0.049 0.000 2.991 27 T HA 0.248 4.742 4.350 -0.073 -0.188 0.303 27 T C -1.375 173.277 174.700 -0.080 0.000 1.015 27 T CA -0.538 61.523 62.100 -0.065 0.000 1.007 27 T CB 2.574 71.408 68.868 -0.057 0.000 1.034 27 T HN -0.037 8.176 8.240 -0.044 0.000 0.446 28 V N 5.903 125.749 119.914 -0.114 0.000 2.769 28 V HA 0.331 4.537 4.120 -0.102 -0.147 0.312 28 V C -1.147 174.849 176.094 -0.162 0.000 1.058 28 V CA -2.912 59.306 62.300 -0.135 0.000 0.952 28 V CB 3.135 34.853 31.823 -0.174 0.000 1.019 28 V HN -0.108 8.005 8.190 -0.128 0.000 0.445 29 T N 6.889 121.359 114.554 -0.141 0.000 2.847 29 T HA 0.300 4.674 4.350 -0.177 -0.130 0.291 29 T C -1.208 173.413 174.700 -0.132 0.000 0.998 29 T CA -0.313 61.704 62.100 -0.138 0.000 0.967 29 T CB 1.192 70.012 68.868 -0.079 0.000 0.954 29 T HN -0.040 8.132 8.240 -0.114 0.000 0.441 30 L N 8.467 129.566 121.223 -0.206 0.000 2.288 30 L HA 0.226 4.546 4.340 -0.033 0.000 0.283 30 L C -0.551 176.402 176.870 0.138 0.000 1.072 30 L CA -0.483 54.287 54.840 -0.117 0.000 0.862 30 L CB 0.128 41.907 42.059 -0.468 0.000 1.245 30 L HN 0.973 8.907 8.230 -0.298 0.117 0.432 31 T N 0.940 115.587 114.554 0.155 0.000 2.749 31 T HA 0.511 5.187 4.350 0.211 -0.199 0.287 31 T C -0.839 173.971 174.700 0.184 0.000 0.970 31 T CA -1.288 60.915 62.100 0.172 0.000 0.980 31 T CB 0.882 69.797 68.868 0.077 0.000 0.924 31 T HN 0.756 9.053 8.240 0.094 0.000 0.456 32 c N 6.277 124.982 118.600 0.174 0.000 2.778 32 c HA 0.330 4.929 4.570 0.049 0.000 0.252 32 c C -1.255 172.822 174.090 -0.022 0.000 1.693 32 c CA -1.733 54.622 56.329 0.043 0.000 1.724 32 c CB -0.942 41.514 42.510 -0.091 0.000 3.153 32 c HN 0.328 8.687 8.230 0.215 0.000 0.493 33 E N 2.017 122.218 120.200 0.002 0.000 1.985 33 E HA -0.065 4.255 4.350 -0.051 0.000 0.268 33 E C -0.905 175.667 176.600 -0.047 0.000 1.219 33 E CA -0.716 55.667 56.400 -0.029 0.000 0.942 33 E CB -1.047 28.647 29.700 -0.010 0.000 1.045 33 E HN -0.046 8.274 8.360 0.034 0.061 0.413 34 V N 6.152 126.016 119.914 -0.085 0.000 2.694 34 V HA -0.188 3.891 4.120 -0.069 0.000 0.306 34 V C -0.458 175.591 176.094 -0.076 0.000 1.054 34 V CA -1.683 60.561 62.300 -0.093 0.000 1.161 34 V CB -0.486 31.241 31.823 -0.159 0.000 0.916 34 V HN -0.262 7.862 8.190 -0.109 0.000 0.490 35 P HA -0.132 4.268 4.420 -0.033 0.000 0.216 35 P C 0.585 177.860 177.300 -0.043 0.000 1.153 35 P CA 1.588 64.666 63.100 -0.037 0.000 0.844 35 P CB 0.304 31.991 31.700 -0.022 0.000 0.787 36 A N -1.694 121.096 122.820 -0.049 0.000 1.930 36 A HA -0.111 4.195 4.320 -0.024 0.000 0.217 36 A C 0.311 177.855 177.584 -0.067 0.000 1.175 36 A CA 1.511 53.523 52.037 -0.041 0.000 0.627 36 A CB -0.401 18.584 19.000 -0.025 0.000 0.815 36 A HN 0.021 8.140 8.150 -0.052 0.000 0.443 37 Q N -2.093 117.629 119.800 -0.130 0.000 2.290 37 Q HA 0.252 4.508 4.340 -0.140 0.000 0.259 37 Q C -1.425 174.492 176.000 -0.139 0.000 0.941 37 Q CA -2.731 52.959 55.803 -0.188 0.000 0.912 37 Q CB 0.905 29.394 28.738 -0.415 0.000 1.244 37 Q HN -0.396 7.788 8.270 -0.142 0.000 0.441 38 P HA -0.076 4.309 4.420 -0.059 0.000 0.214 38 P C -0.515 176.738 177.300 -0.079 0.000 1.162 38 P CA 0.921 63.980 63.100 -0.070 0.000 0.874 38 P CB 0.944 32.616 31.700 -0.046 0.000 0.784 39 S N -2.305 113.340 115.700 -0.092 0.000 2.300 39 S HA 0.237 4.657 4.470 -0.084 0.000 0.172 39 S C -1.820 172.706 174.600 -0.122 0.000 1.484 39 S CA -2.651 55.497 58.200 -0.087 0.000 1.265 39 S CB -0.806 62.362 63.200 -0.053 0.000 1.313 39 S HN -0.510 7.743 8.310 -0.095 0.000 0.387 40 P HA 0.027 4.271 4.420 -0.294 0.000 0.282 40 P C -0.944 176.257 177.300 -0.165 0.000 1.286 40 P CA -0.393 62.548 63.100 -0.265 0.000 0.777 40 P CB 0.926 32.386 31.700 -0.400 0.000 1.184 41 Q N -0.141 119.586 119.800 -0.123 0.000 2.423 41 Q HA 0.122 4.385 4.340 -0.129 0.000 0.235 41 Q C -0.823 175.084 176.000 -0.156 0.000 1.100 41 Q CA -0.640 55.107 55.803 -0.095 0.000 0.908 41 Q CB -0.502 28.259 28.738 0.038 0.000 1.312 41 Q HN 0.288 8.485 8.270 -0.122 0.000 0.497 42 I N 5.325 125.730 120.570 -0.274 0.000 2.428 42 I HA 0.024 3.990 4.170 -0.340 0.000 0.289 42 I C 0.146 175.897 176.117 -0.610 0.000 1.019 42 I CA -1.192 59.871 61.300 -0.394 0.000 1.351 42 I CB 0.213 37.996 38.000 -0.361 0.000 1.412 42 I HN -0.140 7.921 8.210 -0.247 0.000 0.513 43 H N 4.783 123.501 119.070 -0.587 0.000 2.907 43 H HA 0.315 4.672 4.556 -0.333 0.000 0.361 43 H C -1.441 173.432 175.328 -0.759 0.000 1.194 43 H CA -1.026 54.736 56.048 -0.478 0.000 1.152 43 H CB 4.725 34.364 29.762 -0.205 0.000 1.867 43 H HN -0.176 7.774 8.280 -0.550 0.000 0.561 44 W N -1.078 120.345 121.300 0.204 0.000 2.968 44 W HA 0.449 5.353 4.660 0.154 -0.151 0.337 44 W C -1.522 175.072 176.519 0.126 0.000 1.060 44 W CA -1.327 56.110 57.345 0.154 0.000 1.240 44 W CB 2.770 32.313 29.460 0.139 0.000 1.370 44 W HN 0.344 8.683 8.180 0.265 0.000 0.459 45 M N 2.063 121.865 119.600 0.336 0.000 2.464 45 M HA 0.611 5.313 4.480 0.142 -0.137 0.308 45 M C -1.931 174.404 176.300 0.058 0.000 1.127 45 M CA -1.112 54.282 55.300 0.157 0.000 0.913 45 M CB 4.094 36.745 32.600 0.085 0.000 1.689 45 M HN 0.128 8.655 8.290 0.396 0.000 0.445 46 K N 2.168 122.535 120.400 -0.055 0.000 2.572 46 K HA 0.250 4.533 4.320 -0.374 -0.188 0.244 46 K C -0.453 176.055 176.600 -0.154 0.000 0.965 46 K CA -0.803 55.336 56.287 -0.247 0.000 0.943 46 K CB 0.976 33.265 32.500 -0.352 0.000 1.154 46 K HN 0.492 8.631 8.250 -0.011 0.105 0.447 47 D N 6.770 127.093 120.400 -0.128 0.000 2.947 47 D HA -0.190 4.412 4.640 -0.064 0.000 0.224 47 D C 0.072 176.346 176.300 -0.042 0.000 1.132 47 D CA 1.040 54.995 54.000 -0.076 0.000 0.801 47 D CB -0.387 40.366 40.800 -0.078 0.000 1.097 47 D HN 0.210 8.497 8.370 -0.138 0.000 0.431 48 G N -5.657 103.125 108.800 -0.030 0.000 2.160 48 G HA2 -0.479 3.475 3.960 -0.010 0.000 0.244 48 G HA3 -0.479 3.471 3.960 -0.016 0.000 0.244 48 G C -1.512 173.380 174.900 -0.013 0.000 1.022 48 G CA 0.802 45.893 45.100 -0.016 0.000 0.741 48 G HN 0.499 8.771 8.290 -0.031 0.000 0.508 49 V N -1.530 118.377 119.914 -0.012 0.000 2.733 49 V HA 0.288 4.408 4.120 0.001 0.000 0.306 49 V C -2.331 173.777 176.094 0.022 0.000 1.084 49 V CA -4.192 58.107 62.300 -0.001 0.000 0.905 49 V CB 2.953 34.771 31.823 -0.009 0.000 1.010 49 V HN -0.548 7.606 8.190 -0.019 0.024 0.424 50 P HA 0.178 4.809 4.420 0.106 -0.147 0.270 50 P C -0.662 176.688 177.300 0.083 0.000 1.242 50 P CA -0.668 62.477 63.100 0.076 0.000 0.768 50 P CB -0.270 31.470 31.700 0.066 0.000 0.820 51 L N 6.588 127.881 121.223 0.117 0.000 2.397 51 L HA 0.407 4.787 4.340 0.068 0.000 0.271 51 L C -0.817 176.118 176.870 0.107 0.000 1.148 51 L CA -2.287 52.614 54.840 0.102 0.000 0.825 51 L CB -0.287 41.846 42.059 0.124 0.000 1.117 51 L HN -0.474 7.851 8.230 0.159 0.000 0.456 52 P HA 0.090 4.552 4.420 0.069 0.000 0.252 52 P C -1.576 175.766 177.300 0.069 0.000 1.694 52 P CA 0.519 63.658 63.100 0.066 0.000 1.163 52 P CB -1.214 30.512 31.700 0.045 0.000 1.934 53 L N 2.931 124.211 121.223 0.095 0.000 2.582 53 L HA 0.336 4.714 4.340 0.063 0.000 0.257 53 L C -2.372 174.569 176.870 0.118 0.000 0.974 53 L CA -2.664 52.231 54.840 0.092 0.000 0.851 53 L CB 1.961 44.072 42.059 0.086 0.000 1.424 53 L HN -0.504 7.768 8.230 0.115 0.027 0.412 54 P HA 0.238 4.696 4.420 0.064 0.000 0.271 54 P C -2.311 175.064 177.300 0.126 0.000 1.216 54 P CA -1.629 61.520 63.100 0.082 0.000 0.771 54 P CB -0.427 31.305 31.700 0.054 0.000 0.864 55 P HA -0.001 4.463 4.420 0.072 0.000 0.270 55 P C -1.431 175.888 177.300 0.032 0.000 1.242 55 P CA -0.109 62.988 63.100 -0.005 0.000 0.768 55 P CB 0.504 32.065 31.700 -0.231 0.000 0.820 56 S N 3.255 119.052 115.700 0.162 0.000 2.550 56 S HA 0.240 4.739 4.470 0.047 0.000 0.270 56 S C -1.440 173.289 174.600 0.215 0.000 1.145 56 S CA -2.245 56.041 58.200 0.144 0.000 0.852 56 S CB 2.309 65.596 63.200 0.144 0.000 1.119 56 S HN -0.420 8.098 8.310 0.347 0.000 0.465 57 P HA -0.024 4.438 4.420 0.071 0.000 0.239 57 P C -1.498 175.928 177.300 0.209 0.000 1.184 57 P CA 0.970 64.137 63.100 0.112 0.000 0.760 57 P CB 0.255 31.974 31.700 0.032 0.000 0.884 58 V N -2.560 117.493 119.914 0.232 0.000 2.610 58 V HA 0.153 4.513 4.120 0.163 -0.142 0.298 58 V C -1.700 174.432 176.094 0.064 0.000 1.067 58 V CA -1.110 61.278 62.300 0.145 0.000 0.894 58 V CB 2.961 34.818 31.823 0.057 0.000 1.015 58 V HN -0.710 7.508 8.190 0.229 0.109 0.432 59 L N 8.351 129.500 121.223 -0.124 0.000 2.377 59 L HA 0.553 4.743 4.340 -0.249 0.000 0.270 59 L C -2.206 174.436 176.870 -0.380 0.000 0.991 59 L CA -1.278 53.318 54.840 -0.406 0.000 0.851 59 L CB 2.317 43.683 42.059 -1.156 0.000 1.218 59 L HN 0.214 8.380 8.230 -0.106 0.000 0.420 60 I N 7.564 127.990 120.570 -0.240 0.000 2.385 60 I HA 0.546 4.800 4.170 -0.218 -0.214 0.294 60 I C -0.232 175.762 176.117 -0.205 0.000 0.988 60 I CA -0.629 60.551 61.300 -0.200 0.000 1.265 60 I CB 1.328 39.255 38.000 -0.122 0.000 1.388 60 I HN 0.260 8.360 8.210 -0.184 0.000 0.480 61 L N 7.586 128.685 121.223 -0.206 0.000 2.502 61 L HA 0.547 4.799 4.340 -0.148 0.000 0.247 61 L C -2.023 174.777 176.870 -0.116 0.000 1.180 61 L CA -3.518 51.218 54.840 -0.174 0.000 0.956 61 L CB 1.190 43.105 42.059 -0.240 0.000 1.282 61 L HN 0.749 8.741 8.230 -0.209 0.112 0.470 62 P HA -0.004 4.483 4.420 -0.062 -0.104 0.272 62 P C -0.331 176.941 177.300 -0.046 0.000 1.223 62 P CA -0.577 62.486 63.100 -0.061 0.000 0.784 62 P CB 0.665 32.335 31.700 -0.051 0.000 0.923 63 E N -2.655 117.523 120.200 -0.037 0.000 2.287 63 E HA -0.463 3.873 4.350 -0.022 0.000 0.229 63 E C -0.848 175.738 176.600 -0.023 0.000 1.194 63 E CA 0.832 57.217 56.400 -0.025 0.000 0.704 63 E CB -1.584 28.104 29.700 -0.020 0.000 1.216 63 E HN 0.070 8.407 8.360 -0.037 0.000 0.381 64 I N -1.431 119.122 120.570 -0.027 0.000 2.638 64 I HA -0.087 4.325 4.170 -0.014 -0.250 0.286 64 I C -0.465 175.648 176.117 -0.007 0.000 1.088 64 I CA 0.805 62.093 61.300 -0.019 0.000 1.397 64 I CB 1.463 39.445 38.000 -0.031 0.000 1.414 64 I HN -0.366 7.824 8.210 -0.033 0.000 0.566 65 G N 0.538 109.340 108.800 0.004 0.000 2.871 65 G HA2 0.262 4.223 3.960 0.003 0.000 0.282 65 G HA3 0.262 4.225 3.960 0.005 0.000 0.282 65 G C -2.231 172.678 174.900 0.014 0.000 1.212 65 G CA -0.036 45.068 45.100 0.007 0.000 0.812 65 G HN -0.331 8.162 8.290 0.012 -0.197 0.547 66 P HA -0.046 4.383 4.420 0.016 0.000 0.217 66 P C -0.033 177.278 177.300 0.019 0.000 1.151 66 P CA 1.977 65.086 63.100 0.014 0.000 0.828 66 P CB 0.221 31.927 31.700 0.009 0.000 0.788 67 Q N -3.046 116.764 119.800 0.018 0.000 2.230 67 Q HA -0.239 4.110 4.340 0.014 0.000 0.202 67 Q C 1.100 177.120 176.000 0.033 0.000 0.963 67 Q CA 2.629 58.443 55.803 0.019 0.000 0.866 67 Q CB -0.500 28.247 28.738 0.015 0.000 0.931 67 Q HN 0.008 8.286 8.270 0.015 0.000 0.452 68 D N -1.240 119.188 120.400 0.046 0.000 2.183 68 D HA -0.190 4.512 4.640 0.104 0.000 0.203 68 D C 0.580 176.954 176.300 0.125 0.000 0.969 68 D CA 1.795 55.848 54.000 0.088 0.000 0.842 68 D CB -0.314 40.524 40.800 0.064 0.000 0.957 68 D HN -0.023 8.243 8.370 0.034 0.125 0.484 69 Q N -1.186 118.662 119.800 0.080 0.000 2.348 69 Q HA -0.469 4.150 4.340 0.106 -0.215 0.331 69 Q C 0.187 176.230 176.000 0.072 0.000 1.099 69 Q CA 1.516 57.368 55.803 0.082 0.000 1.021 69 Q CB 0.253 29.018 28.738 0.045 0.000 1.166 69 Q HN -0.823 7.462 8.270 0.054 0.018 0.393 70 G N 1.322 110.175 108.800 0.088 0.000 2.452 70 G HA2 -0.011 3.942 3.960 -0.011 0.000 0.224 70 G HA3 -0.011 3.895 3.960 -0.089 0.000 0.224 70 G C -3.131 171.787 174.900 0.030 0.000 1.208 70 G CA 0.315 45.416 45.100 0.001 0.000 0.946 70 G HN 0.122 8.488 8.290 0.126 0.000 0.481 71 T N 1.725 116.223 114.554 -0.094 0.000 3.050 71 T HA 0.730 5.395 4.350 0.146 -0.228 0.310 71 T C -1.493 173.158 174.700 -0.081 0.000 0.978 71 T CA -0.210 61.894 62.100 0.008 0.000 1.013 71 T CB 1.290 70.164 68.868 0.010 0.000 1.000 71 T HN -0.196 7.903 8.240 -0.234 0.000 0.447 72 Y N 6.275 126.618 120.300 0.072 0.000 2.519 72 Y HA 1.022 5.882 4.550 0.128 -0.232 0.324 72 Y C -0.139 175.857 175.900 0.159 0.000 1.214 72 Y CA -2.091 56.084 58.100 0.125 0.000 1.260 72 Y CB 3.024 41.555 38.460 0.118 0.000 1.311 72 Y HN 0.944 9.434 8.280 0.502 0.091 0.505 73 S N -2.775 113.161 115.700 0.394 0.000 2.560 73 S HA 0.326 4.953 4.470 0.260 0.000 0.283 73 S C -2.036 172.697 174.600 0.221 0.000 1.141 73 S CA -0.126 58.232 58.200 0.264 0.000 0.902 73 S CB 1.763 65.049 63.200 0.142 0.000 1.104 73 S HN -0.020 8.588 8.310 0.496 0.000 0.454 74 c N 5.775 124.417 118.600 0.069 0.000 2.319 74 c HA 0.819 5.388 4.570 -0.379 -0.227 0.335 74 c C -1.620 172.393 174.090 -0.128 0.000 1.274 74 c CA -3.150 53.036 56.329 -0.238 0.000 1.806 74 c CB 1.817 44.044 42.510 -0.471 0.000 2.329 74 c HN 0.194 8.488 8.230 0.106 0.000 0.524 75 V N 5.595 125.436 119.914 -0.121 0.000 2.459 75 V HA 0.694 4.992 4.120 -0.015 -0.187 0.295 75 V C -0.859 175.238 176.094 0.006 0.000 1.029 75 V CA -1.836 60.445 62.300 -0.032 0.000 0.874 75 V CB 2.576 34.376 31.823 -0.037 0.000 0.985 75 V HN 0.412 8.502 8.190 -0.168 0.000 0.438 76 A N 6.610 129.453 122.820 0.038 0.000 2.276 76 A HA 0.998 5.596 4.320 0.010 -0.273 0.316 76 A C -1.358 176.340 177.584 0.190 0.000 1.229 76 A CA -2.184 49.883 52.037 0.051 0.000 0.851 76 A CB 2.530 21.505 19.000 -0.043 0.000 1.165 76 A HN 0.427 8.611 8.150 0.058 0.000 0.513 77 T N -0.070 114.597 114.554 0.189 0.000 3.066 77 T HA 0.389 4.927 4.350 0.313 0.000 0.318 77 T C -1.686 173.165 174.700 0.252 0.000 0.979 77 T CA -1.377 60.863 62.100 0.233 0.000 1.025 77 T CB 1.207 70.161 68.868 0.144 0.000 1.002 77 T HN -0.176 8.145 8.240 0.134 0.000 0.453 78 H N 4.129 123.252 119.070 0.088 0.000 2.990 78 H HA 0.174 4.753 4.556 0.038 0.000 0.336 78 H C -2.044 173.326 175.328 0.070 0.000 1.306 78 H CA -1.730 54.344 56.048 0.044 0.000 1.118 78 H CB 1.370 31.125 29.762 -0.013 0.000 1.856 78 H HN -0.310 8.210 8.280 0.400 0.000 0.538 79 S N 0.168 115.722 115.700 -0.244 0.000 2.536 79 S HA -0.241 4.143 4.470 -0.144 0.000 0.290 79 S C 0.057 174.375 174.600 -0.470 0.000 1.302 79 S CA 1.757 59.797 58.200 -0.267 0.000 1.037 79 S CB 0.603 63.727 63.200 -0.126 0.000 0.804 79 S HN 0.080 8.379 8.310 -0.019 0.000 0.506 80 S N 0.019 115.590 115.700 -0.215 0.000 3.491 80 S HA -0.458 3.962 4.470 -0.083 0.000 0.371 80 S C -1.731 172.814 174.600 -0.092 0.000 0.980 80 S CA 1.537 59.653 58.200 -0.139 0.000 1.204 80 S CB -0.354 62.785 63.200 -0.102 0.000 0.915 80 S HN 0.453 8.680 8.310 -0.138 0.000 0.482 81 H N -2.879 116.057 119.070 -0.223 0.000 2.950 81 H HA 0.211 4.730 4.556 -0.062 0.000 0.307 81 H C -1.684 173.610 175.328 -0.056 0.000 1.403 81 H CA -0.067 55.912 56.048 -0.116 0.000 1.145 81 H CB 2.511 32.226 29.762 -0.080 0.000 1.844 81 H HN -0.859 7.365 8.280 -0.089 0.003 0.515 82 G N -0.908 107.690 108.800 -0.336 0.000 3.105 82 G HA2 0.346 4.272 3.960 -0.058 0.000 0.277 82 G HA3 0.346 4.194 3.960 -0.188 0.000 0.277 82 G C -2.282 172.584 174.900 -0.057 0.000 1.375 82 G CA -1.699 43.310 45.100 -0.152 0.000 0.962 82 G HN 0.056 7.705 8.290 -1.068 0.000 0.541 83 P HA -0.084 4.347 4.420 0.019 0.000 0.259 83 P C -1.753 175.539 177.300 -0.013 0.000 1.635 83 P CA -0.194 62.898 63.100 -0.012 0.000 1.199 83 P CB -1.247 30.432 31.700 -0.034 0.000 1.850 84 Q N 2.848 122.673 119.800 0.041 0.000 2.331 84 Q HA 0.138 4.483 4.340 0.008 0.000 0.257 84 Q C -1.482 174.551 176.000 0.055 0.000 0.957 84 Q CA -1.145 54.691 55.803 0.055 0.000 0.923 84 Q CB 1.728 30.563 28.738 0.162 0.000 1.212 84 Q HN -0.168 8.146 8.270 0.116 0.026 0.443 85 E N 8.348 128.563 120.200 0.026 0.000 2.115 85 E HA 0.145 4.621 4.350 0.015 -0.117 0.282 85 E C -0.514 176.105 176.600 0.031 0.000 0.987 85 E CA -1.409 55.003 56.400 0.021 0.000 0.797 85 E CB 1.429 31.137 29.700 0.012 0.000 1.086 85 E HN 0.366 8.736 8.360 0.016 0.000 0.397 86 S N 7.384 123.103 115.700 0.031 0.000 2.584 86 S HA -0.086 4.408 4.470 0.040 0.000 0.270 86 S C 0.454 175.086 174.600 0.053 0.000 1.346 86 S CA 0.208 58.432 58.200 0.040 0.000 1.018 86 S CB 1.164 64.385 63.200 0.035 0.000 0.899 86 S HN 0.633 8.954 8.310 0.018 0.000 0.542 87 R N 2.305 122.836 120.500 0.053 0.000 2.644 87 R HA -0.300 4.068 4.340 0.047 0.000 0.265 87 R C 0.360 176.706 176.300 0.076 0.000 0.985 87 R CA 1.379 57.512 56.100 0.056 0.000 1.097 87 R CB 0.217 30.547 30.300 0.051 0.000 0.931 87 R HN -0.242 8.196 8.270 0.047 -0.140 0.419 88 A N 2.995 125.858 122.820 0.072 0.000 2.362 88 A HA 0.231 4.773 4.320 0.116 -0.153 0.276 88 A C -0.729 176.916 177.584 0.101 0.000 1.153 88 A CA -0.681 51.410 52.037 0.091 0.000 0.813 88 A CB 0.761 19.801 19.000 0.066 0.000 1.081 88 A HN 0.179 8.363 8.150 0.057 0.000 0.507 89 V N 5.794 125.795 119.914 0.145 0.000 2.364 89 V HA 0.308 4.488 4.120 0.100 0.000 0.272 89 V C -1.442 174.751 176.094 0.166 0.000 1.036 89 V CA -1.992 60.391 62.300 0.139 0.000 0.880 89 V CB 1.966 33.873 31.823 0.139 0.000 0.991 89 V HN 0.748 8.946 8.190 0.186 0.103 0.460 90 S N 9.147 124.915 115.700 0.113 0.000 2.409 90 S HA 0.259 5.015 4.470 0.133 -0.206 0.308 90 S C -0.720 173.943 174.600 0.105 0.000 1.080 90 S CA -1.132 57.133 58.200 0.108 0.000 1.081 90 S CB -0.073 63.167 63.200 0.066 0.000 1.009 90 S HN 0.276 8.637 8.310 0.086 0.000 0.502 91 I N 7.150 127.813 120.570 0.156 0.000 2.379 91 I HA 0.167 4.626 4.170 0.058 -0.254 0.290 91 I C -0.415 175.751 176.117 0.082 0.000 1.063 91 I CA -1.067 60.296 61.300 0.105 0.000 1.351 91 I CB -1.299 36.769 38.000 0.113 0.000 1.410 91 I HN -0.139 8.220 8.210 0.249 0.000 0.505 92 S N 6.781 122.509 115.700 0.046 0.000 2.667 92 S HA 0.378 4.872 4.470 0.040 0.000 0.292 92 S C -1.680 172.932 174.600 0.020 0.000 1.126 92 S CA -1.240 56.980 58.200 0.034 0.000 0.881 92 S CB 3.724 66.941 63.200 0.029 0.000 1.132 92 S HN -0.364 7.967 8.310 0.034 0.000 0.492 93 I N 1.491 122.070 120.570 0.016 0.000 2.396 93 I HA 0.418 4.858 4.170 0.005 -0.266 0.292 93 I C 0.047 176.168 176.117 0.006 0.000 0.999 93 I CA -0.479 60.826 61.300 0.009 0.000 1.310 93 I CB 0.964 38.969 38.000 0.008 0.000 1.404 93 I HN -0.397 8.044 8.210 0.018 -0.220 0.496 94 I N 6.653 127.225 120.570 0.003 0.000 2.440 94 I HA 0.066 4.238 4.170 0.004 0.000 0.294 94 I C -0.310 175.807 176.117 0.001 0.000 0.995 94 I CA -0.589 60.712 61.300 0.002 0.000 1.306 94 I CB 1.364 39.364 38.000 0.000 0.000 1.407 94 I HN -0.315 7.791 8.210 0.001 0.104 0.501 95 E N 6.061 126.263 120.200 0.002 0.000 2.167 95 E HA 0.235 4.585 4.350 0.001 0.000 0.247 95 E C -2.000 174.601 176.600 0.001 0.000 0.961 95 E CA -2.606 53.795 56.400 0.001 0.000 0.797 95 E CB 0.543 30.245 29.700 0.002 0.000 1.182 95 E HN 0.326 8.688 8.360 0.003 0.000 0.437 96 P HA 0.000 4.420 4.420 -0.001 0.000 0.216 96 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 96 P CB 0.000 31.699 31.700 -0.002 0.000 0.726